KEGG   COMPOUND: C12448Help
Entry
C12448                      Compound                               

Name
Ecgonine methyl ester;
Methyl ecgonine
Formula
C10H17NO3
Exact mass
199.1208
Mol weight
199.2469
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
map00960  Tropane, piperidine and pyridine alkaloid biosynthesis
map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Enzyme
1.1.1.334       2.3.1.-         3.1.1.1         3.1.1.84        
3.1.1.-
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from ornithine
   Tropane alkaloids
    C12448  Ecgonine methyl ester
BRITE hierarchy
Other DBs
CAS: 7143-09-1
PubChem: 582838
ChEBI: 31529
ChEMBL: CHEMBL1232472 CHEMBL612016
PDB-CCD: ECG[PDBj]
3DMET: B05640
NIKKAJI: J276.362A
KCF data Show

ATOM        14
            1   C1x C    26.0390  -20.6440
            2   C1y C    24.6446  -19.6576
            3   C1y C    24.5686  -20.6440
            4   N1y N    23.8345  -18.7741
            5   C1x C    23.6569  -20.2315
            6   C1x C    23.1458  -21.2870
            7   C1a C    23.8245  -17.3971
            8   C1y C    26.0390  -19.6576
            9   C1y C    26.9801  -21.1050
            10  O1a O    28.3689  -20.9732
            11  C7a C    26.6725  -18.4501
            12  O7a O    28.0366  -18.4777
            13  O6a O    25.9871  -17.2557
            14  C1a C    28.7736  -19.5973
BOND        15
            1     3   4 1
            2     5   6 1
            3     4   7 1
            4     9   1 1
            5     8   2 1
            6     8   9 1
            7     1   3 1
            8     9  10 1 #Up
            9     2   4 1
            10    8  11 1 #Up
            11    2   5 1
            12   11  12 1
            13    3   6 1
            14   11  13 2
            15   12  14 1

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